Mrv1652310201622592D          

 38 44  0  0  0  0            999 V2000
    4.4965    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    4.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    4.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    4.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    5.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    4.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    2.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    2.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.3913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11913

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)

> <INCHI_KEY>
HRJWTAWVFDCTGO-UHFFFAOYSA-N

> <FORMULA>
C28H25FN6O3

> <MOLECULAR_WEIGHT>
512.545

> <EXACT_MASS>
512.197216852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13636750816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl]-4-{imidazo[1,2-a]pyridin-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
1.8326562833333342

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.816486132742819

> <JCHEM_PKA_STRONGEST_BASIC>
5.563043151525573

> <JCHEM_POLAR_SURFACE_AREA>
91.95

> <JCHEM_REFRACTIVITY>
139.66809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-3-yl]-4-{imidazo[1,2-a]pyridin-3-yl}-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11913

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2090314

$$$$